ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate

C15H17BrF3NO3 — CID 141121389

IUPACethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(Br)(CCNC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17BrF3NO3/c1-3-23-13(22)14(16,8-9-20-10(2)21)11-4-6-12(7-5-11)15(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyGAQIRPUGYDRBEN-UHFFFAOYSA-N
MW396.20 g/mol
LogP3.38
Rot. Bonds6

About ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate

ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 141121389) has the molecular formula C15H17BrF3NO3 and a molecular weight of 396.20 g/mol. Its IUPAC name is ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID141121389
Molecular FormulaC15H17BrF3NO3
Molecular Weight396.20 g/mol
Exact Mass395.03
IUPAC Nameethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(Br)(CCNC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17BrF3NO3/c1-3-23-13(22)14(16,8-9-20-10(2)21)11-4-6-12(7-5-11)15(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyGAQIRPUGYDRBEN-UHFFFAOYSA-N
XLogP3.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(propylamino)-2-[4-(trifluoromethyl)phenyl]propanoate
CID 60796515
diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 11244970
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
ethyl 2-anilino-2-[4-(trifluoromethyl)phenyl]propanoate
CID 59200602
6-acetamido-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexanamide
CID 112791738
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
ethyl N-[4-(trifluoromethyl)benzoyl]ethanehydrazonate
CID 3787588
N-[4-(trifluoromethyl)phenoxy]acetamide
CID 162546353
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate (CID 141121389) is ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate is CCOC(=O)C(Br)(CCNC(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is GAQIRPUGYDRBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO3/c1-3-23-13(22)14(16,8-9-20-10(2)21)11-4-6-12(7-5-11)15(17,18)19/h4-7H,3,8-9H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate?
ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 396.20 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetamido-2-bromo-2-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 141121389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).